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Compound Detail

CHEMBL5176563

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CN1CCN(c2ccc(Nc3cc4c(cn3)C(=O)N(c3ccccc3Cl)C3=NCCN34)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5176563
Phase Preclinical
Structure Type MOL
InChI Key YMFAKANURAVFGL-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

488.0
MW (Da)
4.07
ALogP
7
HBA
1
HBD
67.3
PSA (Ų)
0.60
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H26ClN7O
MW 488.00
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.40

Activity Summary

IC50 1 meas. best 9.81

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H1299
CHEMBL612255
 IC50 9.81 9.81 0.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H1299 IC50 = 0.1543 nM 9.81 Inhibition of cell proliferation in human NCI-H1299 cells incubated for 3 days b... 35051747

Literature References

PubMed DOI Target Context # Activities
35051747 10.1016/j.ejmech.2022.114109 NCI-H1299 1

Data from ChEMBL 36 via Core Engine